CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-276.011374
Energy at 298.15K	-276.028651
HF Energy	-275.707002
Nuclear repulsion energy	322.172870

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3003	30.70
2	A	3156	2995	64.88
3	A	3150	2990	34.98
4	A	3147	2987	34.93
5	A	3146	2986	63.89
6	A	3145	2986	28.52
7	A	3111	2953	35.62
8	A	3093	2936	30.41
9	A	3078	2922	19.66
10	A	3076	2920	11.64
11	A	3074	2918	40.11
12	A	3073	2917	18.36
13	A	3065	2909	37.22
14	A	3055	2899	36.80
15	A	3040	2885	11.77
16	A	3027	2874	9.77
17	A	1566	1487	6.36
18	A	1560	1481	6.05
19	A	1558	1478	3.16
20	A	1550	1472	4.30
21	A	1549	1470	1.64
22	A	1548	1469	7.46
23	A	1544	1466	0.92
24	A	1538	1460	0.03
25	A	1527	1450	0.10
26	A	1462	1387	6.58
27	A	1460	1386	1.21
28	A	1458	1384	2.20
29	A	1436	1363	0.60
30	A	1420	1348	0.36
31	A	1415	1343	2.16
32	A	1372	1302	0.11
33	A	1360	1291	0.79
34	A	1335	1267	0.80
35	A	1320	1253	0.85
36	A	1291	1225	3.09
37	A	1232	1169	0.01
38	A	1205	1144	6.15
39	A	1197	1136	0.16
40	A	1115	1058	1.89
41	A	1087	1032	0.78
42	A	1069	1015	0.11
43	A	1058	1004	0.49
44	A	1020	968	3.29
45	A	993	943	2.62
46	A	960	911	1.97
47	A	903	857	0.92
48	A	889	843	0.60
49	A	839	796	0.25
50	A	790	750	3.02
51	A	757	718	1.68
52	A	511	485	0.20
53	A	441	419	0.16
54	A	382	363	0.15
55	A	327	310	0.04
56	A	305	289	0.00
57	A	266	253	0.00
58	A	248	235	0.01
59	A	217	206	0.03
60	A	154	146	0.02
61	A	108	102	0.01
62	A	77	73	0.00
63	A	63	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48538.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 46072.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*

A	B	C
0.19328	0.03635	0.03274

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.135	-0.214
H2	-0.589	0.110	-1.315
C3	-0.766	1.590	0.229
C4	-1.707	-0.772	0.289
C5	0.788	-0.424	0.241
C6	-3.094	-0.434	-0.262
C7	2.017	0.267	-0.356
C8	3.326	-0.418	0.042
H9	-0.751	1.662	1.323
H10	0.022	2.240	-0.159
H11	-1.719	1.994	-0.120
H12	-1.730	-0.736	1.386
H13	-1.466	-1.809	0.023
H14	0.831	-1.490	-0.019
H15	0.844	-0.377	1.338
H16	-3.834	-1.168	0.071
H17	-3.440	0.549	0.066
H18	-3.092	-0.438	-1.357
H19	2.052	1.315	-0.041
H20	1.928	0.277	-1.450
H21	4.192	0.090	-0.393
H22	3.452	-0.421	1.129
H23	3.344	-1.459	-0.296

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1006	1.5331	1.5386	1.5383	2.5876	2.5952	3.9438	2.1745	2.1873	2.1873	2.1597	2.1532	2.1549	2.1619	3.5256	2.9124	2.8272	2.8811	2.7913	4.7659	4.2776	4.2272
H2	1.1006		2.1458	2.1444	2.1452	2.7714	2.7811	4.1765	3.0649	2.4991	2.5013	3.0515	2.4978	2.5009	3.0541	3.7528	3.1981	2.5629	3.1700	2.5261	4.8686	4.7523	4.3547
C3	1.5331	2.1458		2.5428	2.5434	3.1242	3.1363	4.5612	1.0964	1.0929	1.0930	2.7708	3.4757	3.4779	2.7728	4.1287	2.8739	3.4701	2.8437	3.4349	5.2164	4.7584	5.1435
C4	1.5386	2.1444	2.5428		2.5199	1.5303	3.9202	5.0516	2.8121	3.5016	2.7956	1.0983	1.0970	2.6557	2.7866	2.1744	2.1899	2.1769	4.3123	4.1642	6.0004	5.2393	5.1309
C5	1.5383	2.1452	2.5434	2.5199		3.9150	1.5317	2.5456	2.8091	2.8003	3.5020	2.7834	2.6546	1.0983	1.0994	4.6847	4.3419	4.1967	2.1687	2.1572	3.5002	2.8083	2.8090
C6	2.5876	2.7714	3.1242	1.5303	3.9150		5.1604	6.4275	3.5214	4.1080	2.7941	2.1614	2.1495	4.0720	4.2514	1.0940	1.0931	1.0951	5.4401	5.2099	7.3061	6.6929	6.5192
C7	2.5952	2.7811	3.1363	3.9202	1.5317	5.1604		1.5298	3.5256	2.8122	4.1231	4.2524	4.0729	2.1472	2.1598	6.0399	5.4806	5.2541	1.0952	1.0975	2.1819	2.1771	2.1777
C8	3.9438	4.1765	4.5612	5.0516	2.5456	6.4275	1.5298		4.7526	4.2443	5.5943	5.2409	4.9900	2.7165	2.8006	7.1991	6.8344	6.5688	2.1527	2.1595	1.0939	1.0948	1.0947
H9	2.1745	3.0649	1.0964	2.8121	2.8091	3.5214	3.5256	4.7526		1.7687	1.7688	2.5911	3.7745	3.7736	2.5888	4.3687	3.1697	4.1325	3.1364	4.0971	5.4632	4.6949	5.3970
H10	2.1873	2.4991	1.0929	3.5016	2.8003	4.1080	2.8122	4.2443	1.7687		1.7596	3.7833	4.3171	3.8191	3.1248	5.1517	3.8594	4.2788	2.2330	3.0247	4.6966	4.5277	4.9727
H11	2.1873	2.5013	1.0930	2.7956	3.5020	2.7941	4.1231	5.5943	1.7688	1.7596		3.1178	3.8134	4.3189	3.7837	3.8089	2.2540	3.0549	3.8326	4.2452	6.2162	5.8425	6.1309
H12	2.1597	3.0515	2.7708	1.0983	2.7834	2.1614	4.2524	5.2409	2.5911	3.7833	3.1178		1.7542	3.0164	2.5987	2.5192	2.5137	3.0778	4.5328	4.7384	6.2378	5.1978	5.3936
H13	2.1532	2.4978	3.4757	1.0970	2.6546	2.1495	4.0729	4.9900	3.7745	4.3171	3.8134	1.7542		2.3195	3.0191	2.4531	3.0749	2.5350	4.7055	4.2479	5.9826	5.2290	4.8334
H14	2.1549	2.5009	3.4779	2.6557	1.0983	4.0720	2.1472	2.7165	3.7736	3.8191	4.3189	3.0164	2.3195		1.7553	4.6767	4.7333	4.2764	3.0601	2.5254	3.7327	3.0552	2.5284
H15	2.1619	3.0541	2.7728	2.7866	1.0994	4.2514	2.1598	2.8006	2.5888	3.1248	3.7837	2.5987	3.0191	1.7553		4.9106	4.5633	4.7709	2.4956	3.0628	3.7980	2.6172	3.1766
H16	3.5256	3.7528	4.1287	2.1744	4.6847	1.0940	6.0399	7.1991	4.3687	5.1517	3.8089	2.5192	2.4531	4.6767	4.9106		1.7624	1.7671	6.3895	6.1323	8.1370	7.4006	7.1929
H17	2.9124	3.1981	2.8739	2.1899	4.3419	1.0931	5.4806	6.8344	3.1697	3.8594	2.2540	2.5137	3.0749	4.7333	4.5633	1.7624		1.7674	5.5458	5.5846	7.6590	7.0406	7.0837
H18	2.8272	2.5629	3.4701	2.1769	4.1967	1.0951	5.2541	6.5688	4.1325	4.2788	3.0549	3.0778	2.5350	4.2764	4.7709	1.7671	1.7674		5.5918	5.0718	7.3663	7.0009	6.6021
H19	2.8811	3.1700	2.8437	4.3123	2.1687	5.4401	1.0952	2.1527	3.1364	2.2330	3.8326	4.5328	4.7055	3.0601	2.4956	6.3895	5.5458	5.5918		1.7546	2.4909	2.5191	3.0710
H20	2.7913	2.5261	3.4349	4.1642	2.1572	5.2099	1.0975	2.1595	4.0971	3.0247	4.2452	4.7384	4.2479	2.5254	3.0628	6.1323	5.5846	5.0718	1.7546		2.5053	3.0765	2.5202
H21	4.7659	4.8686	5.2164	6.0004	3.5002	7.3061	2.1819	1.0939	5.4632	4.6966	6.2162	6.2378	5.9826	3.7327	3.7980	8.1370	7.6590	7.3663	2.4909	2.5053		1.7679	1.7685
H22	4.2776	4.7523	4.7584	5.2393	2.8083	6.6929	2.1771	1.0948	4.6949	4.5277	5.8425	5.1978	5.2290	3.0552	2.6172	7.4006	7.0406	7.0009	2.5191	3.0765	1.7679		1.7666
H23	4.2272	4.3547	5.1435	5.1309	2.8090	6.5192	2.1777	1.0947	5.3970	4.9727	6.1309	5.3936	4.8334	2.5284	3.1766	7.1929	7.0837	6.6021	3.0710	2.5202	1.7685	1.7666

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.469	C1	C3	H10	111.705
C1	C3	H11	111.698	C1	C4	C6	114.956
C1	C4	H12	108.829	C1	C4	H13	108.394
C1	C5	C7	115.412	C1	C5	H14	108.481
C1	C5	H15	108.953	H2	C1	C3	107.992
H2	C1	C4	107.524	H2	C1	C5	107.602
C3	C1	C4	111.748	C3	C1	C5	111.808
C4	C1	C5	109.964	C4	C6	H16	110.808
C4	C6	H17	112.114	C4	C6	H18	110.943
C5	C7	C8	112.503	C5	C7	H19	110.180
C5	C7	H20	109.143	C6	C4	H12	109.532
C6	C4	H13	108.677	C7	C5	H14	108.329
C7	C5	H15	109.241	C7	C8	H21	111.448
C7	C8	H22	111.016	C7	C8	H23	111.065
C8	C7	H19	109.063	C8	C7	H20	109.465
H9	C3	H10	107.777	H9	C3	H11	107.784
H10	C3	H11	107.218	H12	C4	H13	106.079
H14	C5	H15	106.013	H16	C6	H17	107.379
H16	C6	H18	107.654	H17	C6	H18	107.747
H19	C7	H20	106.295	H21	C8	H22	107.751
H21	C8	H23	107.805	H22	C8	H23	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	H	0.130
3	C	-0.469
4	C	-0.270
5	C	-0.268
6	C	-0.466
7	C	-0.278
8	C	-0.460
9	H	0.144
10	H	0.154
11	H	0.153
12	H	0.137
13	H	0.140
14	H	0.136
15	H	0.134
16	H	0.151
17	H	0.153
18	H	0.148
19	H	0.145
20	H	0.140
21	H	0.150
22	H	0.148
23	H	0.148

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.886	0.066	-0.008
y	0.066	10.411	-0.002
z	-0.008	-0.002	9.838

<r²> (average value of r²) Å²

<r²>	362.167
(<r²>)^1/2	19.031

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H16 (3-methylhexane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)